Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.853 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 1 1> | <0 0 1> | 0.030 | 135.9 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 0.053 | 192.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.055 | 346.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.066 | 162.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.067 | 219.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.070 | 219.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.071 | 346.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.076 | 296.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.077 | 131.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.077 | 296.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.078 | 131.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.081 | 135.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.087 | 262.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.094 | 144.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.095 | 226.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.095 | 131.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.095 | 182.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.099 | 131.4 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.104 | 43.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.106 | 226.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.106 | 90.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 0.111 | 135.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.115 | 226.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.117 | 226.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.117 | 181.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.127 | 202.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.127 | 226.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.128 | 226.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.129 | 313.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.137 | 182.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.139 | 226.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.144 | 131.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.157 | 162.3 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.158 | 131.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.174 | 219.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.175 | 60.8 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 0.191 | 263.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.193 | 263.7 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.196 | 131.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.196 | 135.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.197 | 131.4 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 0.199 | 296.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 0.203 | 280.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.205 | 202.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.208 | 317.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.229 | 280.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.231 | 313.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.233 | 214.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.238 | 164.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 1> | 0.238 | 192.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 42 | 67 | 0 | 0 | 0 |
42 | 199 | 26 | 0 | 0 | 0 |
67 | 26 | 178 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 100 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -1.3 | -2.7 | 0 | 0 | 0 |
-1.3 | 5.3 | -0.3 | 0 | 0 | 0 |
-2.7 | -0.3 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV68 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3405 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4450 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3924 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3869 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.7335 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4703 | 0.106 | 4 |
ErSi (mp-378) | 0.0593 | 0.000 | 2 |
TmSi (mp-1066975) | 0.0832 | 0.000 | 2 |
DySi (mp-2620) | 0.0146 | 0.000 | 2 |
HoSi (mp-12899) | 0.0338 | 0.000 | 2 |
ErSi (mp-1079295) | 0.0751 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Si |
Final Energy/Atom-6.7980 eV |
Corrected Energy-27.1921 eV
-27.1921 eV = -27.1921 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)